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2-Phenyl-ethenesulfonic acid 3-phenoxy-phenyl ester

E3L050718
Internal ID: BDB050718
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050718/BDB050718.sdf
Basic Properties
Compound ID
E3L050718
Internal ID
BDB050718
Molecular formula
C20H16O4S
Molecular weight
352.411000
Exact mass
352.076930
XLogP
4.8584
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 382.00000000 nM
1 activity record(s) imported
InChIKey
KWXFJGCVGIFLQY-CCEZHUSRSA-N
SMILES
O=S(=O)(/C=C/c1ccccc1)Oc1cccc(Oc2ccccc2)c1
Aliases
BDBM50276033 (preferred) 2-Phenyl-ethenesulfonic acid 3-phenoxy-phenyl ester (source_name) BDBM50276033 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50276033 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276033 Open - 10.1016/j.bmcl.2008.08.107 PMID: 18809325
PubChem CID5829359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(/C=C/c1ccccc1)Oc1cccc(Oc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050718/BDB050718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050718/BDB050718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050718/BDB050718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050718/BDB050718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050718/BDB050718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50276033 IC50 382 nM Moderate DOI: 10.1016/j.bmcl.2008.08.107
PMID: 18809325 		1